Deconvolution of metal apportionment in bulk metal-organic frameworks.

ABSTRACT: We report a general route to decipher the apportionment of metal ions in bulk metal-organic frameworks (MOFs) by solid-state nuclear magnetic resonance spectroscopy. We demonstrate this route in Mg_1-xNi_x-MOF-74, where we uncover all eight possible atomic-scale Mg/Ni arrangements through identification and quantification of the distinct chemical environments of ¹³C-labeled carboxylates as a function of the Ni content. Here, we use magnetic susceptibility, bond pathway, and density functional theory calculations to identify local metal bonding configurations. The results refute the notion of random apportionment from solution synthesis; rather, we reveal that only two of eight Mg/Ni arrangements are preferred in the Ni-incorporated MOFs. These p

SUBMITTER: Xu J 

PROVIDER: S-EPMC9635837 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature